Mercurial > repos > bgruening > confab

annotate test-data/CID_3033.sdf @ 0:ea7816847e5e

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author bgruening
date Tue, 26 Mar 2013 14:52:53 -0400
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
1 3033
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
2 -OEChem-08231107463D
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
3
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
4 30 31 0 0 0 0 0 0 0999 V2000
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
5 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
6 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
7 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
8 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
9 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
10 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
11 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
12 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
13 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
14 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
15 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
16 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
17 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
18 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
19 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
20 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
21 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
22 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
23 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
24 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
25 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
26 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
27 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
28 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
29 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
30 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
31 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
32 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
33 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
34 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
35 1 14 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
36 2 15 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
37 3 16 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
38 3 30 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
39 4 16 2 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
40 5 7 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
41 5 9 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
42 5 22 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
43 6 7 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
44 6 8 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
45 6 10 2 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
46 7 11 2 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
47 8 16 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
48 8 20 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
49 8 21 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
50 9 14 2 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
51 9 15 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
52 10 12 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
53 10 23 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
54 11 13 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
55 11 24 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
56 12 13 2 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
57 12 25 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
58 13 26 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
59 14 17 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
60 15 18 2 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
61 17 19 2 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
62 17 27 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
63 18 19 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
64 18 28 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
65 19 29 1 0 0 0 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
66 M END
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
67 > <PUBCHEM_COMPOUND_CID>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
68 3033
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
69
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
70 > <PUBCHEM_CONFORMER_RMSD>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
71 0.6
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
72
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
73 > <PUBCHEM_CONFORMER_DIVERSEORDER>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
74 1
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
75 20
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
76 18
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
77 39
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
78 29
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
79 42
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
80 38
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
81 35
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
82 30
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
83 25
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
84 33
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
85 28
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
86 32
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
87 36
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
88 26
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
89 24
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
90 40
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
91 11
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
92 27
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
93 37
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
94 7
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
95 41
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
96 10
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
97 19
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
98 43
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
99 8
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
100 6
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
101 16
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
102 44
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
103 23
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
104 34
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
105 14
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
106 15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
107 31
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
108 9
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
109 13
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
110 17
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
111 21
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
112 22
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
113 5
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
114 12
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
115 2
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
116 3
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
117 4
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
118
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
119 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
120 28
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
121 1 -0.18
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
122 10 -0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
123 11 -0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
124 12 -0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
125 13 -0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
126 14 0.18
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
127 15 0.18
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
128 16 0.66
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
129 17 -0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
130 18 -0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
131 19 -0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
132 2 -0.18
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
133 22 0.4
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
134 23 0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
135 24 0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
136 25 0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
137 26 0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
138 27 0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
139 28 0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
140 29 0.15
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
141 3 -0.65
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
142 30 0.5
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
143 4 -0.57
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
144 5 -0.6
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
145 6 -0.14
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
146 7 0.1
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
147 8 0.2
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
148 9 0.1
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
149
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
150 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
151 4
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
152
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
153 > <PUBCHEM_PHARMACOPHORE_FEATURES>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
154 7
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
155 1 3 acceptor
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
156 1 4 acceptor
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
157 1 5 cation
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
158 1 5 donor
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
159 3 3 4 16 anion
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
160 6 6 7 10 11 12 13 rings
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
161 6 9 14 15 17 18 19 rings
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
162
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
163 > <PUBCHEM_HEAVY_ATOM_COUNT>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
164 19
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
165
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
166 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
167 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
168
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
169 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
170 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
171
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
172 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
173 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
174
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
175 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
176 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
177
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
178 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
179 0
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
180
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
181 > <PUBCHEM_COMPONENT_COUNT>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
182 1
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
183
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
184 > <PUBCHEM_CACTVS_TAUTO_COUNT>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
185 1
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
186
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
187 > <PUBCHEM_CONFORMER_ID>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
188 00000BD900000001
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
189
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
190 > <PUBCHEM_MMFF94_ENERGY>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
191 65.6362
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
192
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
193 > <PUBCHEM_FEATURE_SELFOVERLAP>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
194 35.578
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
195
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
196 > <PUBCHEM_SHAPE_FINGERPRINT>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
197 10366900 7 17386020514759110480
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
198 114674 6 16903282898360328323
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
199 11578080 2 17913245089295617604
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
200 11582403 64 14544541357940910356
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
201 11640471 11 18127963303313961600
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
202 12236239 1 18272088352834916308
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
203 12363563 72 18042978579496277287
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
204 12553582 1 18190740839094073615
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
205 12596599 1 18201439237582433270
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
206 12788726 201 18410285909464206003
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
207 13032168 30 18201440238019390274
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
208 13140716 1 18187086113919468457
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
209 13538477 17 18339642338307470464
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
210 13583140 156 17241914119188522922
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
211 13764800 53 17895191172601517065
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
212 13965767 371 17259888045752176376
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
213 14115302 16 18342181093776810149
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
214 14787075 74 17907866106787333628
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
215 15279307 12 18198622322777022915
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
216 15375462 189 18270674264943931347
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
217 15669948 3 18336550511731321249
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
218 16752209 62 18336841852664817743
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
219 16945 1 18188484791351783177
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
220 19433438 48 18059583550169763352
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
221 200 152 18130792217719576158
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
222 20645476 183 18270115859187436189
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
223 20905425 154 17970632883131290416
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
224 21452121 199 18046637711133085653
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
225 21639500 275 16988270998321974524
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
226 22112679 90 18342446063036096292
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
227 23419403 2 17835564502519425292
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
228 23493267 7 18115023138028600728
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
229 23526113 38 16660924516543134566
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
230 23557571 272 17821721762863303772
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
231 23559900 14 17896315990920094510
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
232 23598288 3 18411412925846384519
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
233 23598291 2 18059009613384180254
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
234 238 59 16343141308025475526
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
235 4340502 62 17273677940604857177
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
236 6049 1 17240202131864233360
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
237 6992083 37 18058168521433072460
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
238 7615 1 18201433675414973908
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
239 77492 1 18272651289913926852
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
240 81228 2 17968373550240022809
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
241 9709674 26 17896035610527288590
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
242
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
243 > <PUBCHEM_SHAPE_MULTIPOLES>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
244 378.03
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
245 7.01
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
246 2.75
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
247 1.77
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
248 0.78
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
249 1.58
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
250 0.3
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
251 0.41
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
252 1.94
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
253 -1.08
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
254 1.9
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
255 -8.69
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
256 11.04
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
257 2.58
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
258
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
259 > <PUBCHEM_SHAPE_SELFOVERLAP>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
260 790.335
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
261
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
262 > <PUBCHEM_SHAPE_VOLUME>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
263 214.7
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
264
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
265 > <PUBCHEM_COORDINATE_TYPE>
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
266 2
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
267 5
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
268 255
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
269
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
270 $$$$
ea7816847e5e Uploaded
bgruening
parents:
diff changeset
271